First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5

doi:10.1103/PhysRevB.73.134107

IMR OpenIR

	First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5
	Wang, JY ; Zhou, YC ; Lin, ZJ ; Liao, T ; He, LF
通讯作者	Wang, JY()
	2006-04-01
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	73 期号:13 页码:9
摘要	In this paper, we predicted the possible mechanical properties and presented the electronic structure of Zr3Al3C5 by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coefficients, bulk and shear moduli, Young's moduli, and Poisson's ratio), and ideal tensile and shear strengths are reported and compared with those of the binary compound ZrC. Furthermore, the bond relaxation and bond breaking under tensile and shear deformation from elasticity to structural instability are illustrated. Because shear induced bond breaking occurs inside the NaCl-type ZrCx slabs, the ternary carbide is expected to have high hardness and strength, which are related to structural instability under shear deformation, similar to the binary carbide. In addition, mechanical properties are interpreted by analyzing the electronic structure and chemical bonding characteristics accompanying deformation paths. Based on the present results, Zr3Al3C5 is predicted to be useful as a hard ceramic for high temperature applications.
DOI	10.1103/PhysRevB.73.134107
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000237153800036
出版者	AMER PHYSICAL SOC
引用统计	被引频次：67[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/88212
专题	中国科学院金属研究所
通讯作者	Wang, JY
作者单位	1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Inst Met Res, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Wang, JY,Zhou, YC,Lin, ZJ,et al. First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5[J]. PHYSICAL REVIEW B,2006,73(13):9.
APA	Wang, JY,Zhou, YC,Lin, ZJ,Liao, T,&He, LF.(2006).First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5.PHYSICAL REVIEW B,73(13),9.
MLA	Wang, JY,et al."First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide Zr3Al3C5".PHYSICAL REVIEW B 73.13(2006):9.